fluopicolide_CONF49_water

Title:	fluopicolide_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396850
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF49_water
Cl	-0.238871	0.331367	2.712498
Cl	-4.404922	0.947958	-2.135991
Cl	-0.332087	-1.967209	-0.194372
F	4.593075	-1.170977	0.704722
F	5.439694	0.687645	0.034877
F	5.133208	0.335431	2.135542
O	-0.836384	0.864722	-2.037940
N	-1.636600	1.252508	0.041966
N	1.651915	2.158609	-0.231980
C	-0.688308	2.293497	0.375467
C	0.698410	1.742705	0.586928
C	0.980559	0.819960	1.596331
C	3.223890	0.726390	0.830620
C	-2.459789	-0.634357	-1.162474
C	2.249909	0.296904	1.721183
C	-1.570524	0.574116	-1.106857
C	2.880708	1.672424	-0.118828
C	4.601435	0.150197	0.921702
C	-3.762603	-0.577144	-1.636149
C	-1.958371	-1.871971	-0.776851
C	-4.555977	-1.709843	-1.714172
C	-2.727235	-3.020602	-0.845505
C	-4.028114	-2.927617	-1.315620
H	-1.047602	2.789836	1.275923
H	-0.653519	3.043511	-0.412907
H	-2.253480	0.916371	0.765072
H	2.469709	-0.426551	2.495871
H	3.607150	2.057735	-0.822042
H	-5.571174	-1.644583	-2.079946
H	-2.319577	-3.973682	-0.538775
H	-4.638889	-3.817936	-1.372771

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.723822
Cl2	C19	1.728685
Cl3	C20	1.730073
F4	C18	1.338899
F5	C18	1.333412
F6	C18	1.338096
O7	C16	1.220790
N8	C10	1.447114
N8	C16	1.335805
N8	H26	1.008172
N9	C17	1.326315
N9	C11	1.323918
C10	C11	1.507008
C10	H25	1.088699
C10	H24	1.089158
C11	C12	1.396410
C12	C15	1.378559
C13	C17	1.383548
C13	C15	1.387876
C13	C18	1.495969
C14	C16	1.501430
C14	C19	1.387431
C14	C20	1.389897
C15	H27	1.082516
C17	H28	1.081985
C19	C21	1.385113
C20	C22	1.383914
C21	C23	1.385805
C21	H29	1.081052
C22	C23	1.386341
C22	H30	1.081032
C23	H31	1.081194

Solvation input


CPCM Dielectric	-0.03934427Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35521417	Eh
Nuclear Repulsion	2412.60296093	Eh
Electronic Energy	-4815.95817510	Eh
One Electron Energy	-8109.27354287	Eh
Two Electron Energy	3293.31536777	Eh
Potential Energy	-4800.90542011	Eh
Kinetic Energy	2397.55020593	Eh
Virial Ratio	2.00242122
Dispersion correction	-0.018330878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.15426	15.19516	-1.95910
y	0.09476	-1.07938	-0.98462
z	-3.85580	6.06537	2.20957
μ [Debye]			7.91221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35521417	Eh
Final Single Point Energy	-2403.37354505
CPCM Dielectric	-0.03934427	Eh
Nuclear Repulsion	2412.60296093	Eh
Dispersion correction	-0.018330878	Eh

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